(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine

C28H51ClN4 — CID 58458077

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine (PubChem CID 58458077) has the molecular formula C28H51ClN4 and a molecular weight of 479.20 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine
• PubChem CID: 58458077
• Molecular Formula: C28H51ClN4
• Molecular Weight: 479.20 g/mol
• Exact Mass: 478.38
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine
• SMILES: CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCCC2)NC1
• InChI: InChI=1S/C28H51ClN4/c1-21(2)26(30-17-22-7-12-27(31-18-22)33-14-5-6-15-33)19-32-16-13-25(28(3,4)20-32)23-8-10-24(29)11-9-23/h10,21-23,25-27,30-31H,5-9,11-20H2,1-4H3/t22?,23?,25?,26-,27?/m0/s1
• InChIKey: XNJVSDBUAIHPHW-DDAVNBEXSA-N
• XLogP: 5.29
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.20
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine (CID 58458077) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1CCC(N2CCCC2)NC1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine?

The InChIKey is XNJVSDBUAIHPHW-DDAVNBEXSA-N. The full InChI is InChI=1S/C28H51ClN4/c1-21(2)26(30-17-22-7-12-27(31-18-22)33-14-5-6-15-33)19-32-16-13-25(28(3,4)20-32)23-8-10-24(29)11-9-23/h10,21-23,25-27,30-31H,5-9,11-20H2,1-4H3/t22?,23?,25?,26-,27?/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine has a molecular weight of 479.20 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-pyrrolidin-1-ylpiperidin-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 58458077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).